#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009229
loop_
_publ_author_name
'Swanson, T. H.'
'Bailey, S. W.'
_publ_section_title
;
 Redetermination of the lepidolite-2M_1 structure
 Locality: Bikupice, Czech Republic
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              81
_journal_page_last               90
_journal_volume                  29
_journal_year                    1981
_chemical_formula_sum
'Al1.16 F1.52 Fe0.02 H0.48 K Li1.63 Mg0.12 O10.48 Si4'
_chemical_name_mineral           Polylithionite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.41
_cell_angle_gamma                90
_cell_length_a                   5.199
_cell_length_b                   9.026
_cell_length_c                   19.9690
_cell_volume                     932.895
_exptl_crystal_density_diffrn    2.813
_[local]_cod_chemical_formula_sum_orig
'K Li1.63 Fe.02 Mg.12 Al1.16 Si4 O10.48 (F1.52 H.48)'
_cod_database_code               9009229
_amcsd_database_code             AMCSD#0011609
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.01656 0.02146 0.02763 0.00000 0.00104 0.00000
LiM1 0.01656 0.01857 0.03604 -0.00852 0.00730 -0.01000
Fe3+M1 0.00299 0.00702 0.01502 0.00024 0.00156 0.00182
MgM1 0.00299 0.00702 0.01502 0.00024 0.00156 0.00182
AlM2 0.00299 0.00702 0.01502 0.00024 0.00156 0.00182
LiM2 0.00299 0.00702 0.01502 0.00024 0.00156 0.00182
Si1 0.00366 0.00743 0.01502 -0.00213 0.00209 0.00045
Si2 0.00489 0.00660 0.01802 -0.00024 0.00156 0.00036
O1 0.01004 0.01733 0.02202 -0.00686 0.00156 0.00182
O2 0.00841 0.02105 0.02002 -0.00024 0.00104 0.00545
O3 0.01981 0.00991 0.02803 0.00308 0.00469 -0.00009
O4 0.00407 0.01857 0.02403 -0.00118 0.00052 0.00182
O5 0.01384 0.01733 0.02603 0.00308 0.00209 -0.00091
F 0.04709 0.03426 0.01602 0.02319 0.00104 0.00364
OH 0.04709 0.03426 0.01602 0.02319 0.00104 0.00364
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K 0.00000 0.08910 0.25000 1.00000 0.02204
LiM1 0.25000 0.75000 0.00000 0.93000 0.02394
Fe3+M1 0.75690 0.58600 0.00000 0.01000 0.02394
MgM1 0.75690 0.58600 0.00000 0.06000 0.02394
AlM2 0.75690 0.58600 0.00000 0.58000 0.00836
LiM2 0.75690 0.58600 0.00000 0.35000 0.00836
Si1 0.46200 0.92300 0.13420 1.00000 0.00874
Si2 0.95720 0.75500 0.13420 1.00000 0.00988
O1 0.44330 0.92620 0.05290 1.00000 0.01659
O2 0.91730 0.75270 0.05290 1.00000 0.01659
O3 0.93980 0.58820 0.16670 1.00000 0.01938
O4 0.23580 0.82300 0.16310 1.00000 0.01570
O5 0.73620 0.85420 0.16620 1.00000 0.01925
F 0.44540 0.57200 0.04970 0.76000 0.03268
O-H 0.44540 0.57200 0.04970 0.24000 0.03268